Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)OCc2ccccc2)Cc2ccc(Cl)cc21 |
MW: | 507.1 |
Fraction sp3: | 0.15 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 88.6 |
cLogP: | 4.89 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
alkyl esters of S or P
S/PO3 groups
Hetero_hetero
Sulfonate_Ester
MAT-POS-24589f88-3
0.701
MAT-POS-dd3ad2b5-4
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MAT-POS-24589f88-2
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MAT-POS-4223bc15-6
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VLA-UNK-5b0345c3-2
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BRU-THA-d60fe444-1
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MAT-POS-4223bc15-1
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MAT-POS-4223bc15-3
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EDJ-MED-c40d95bc-1
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MAT-POS-4223bc15-2
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PET-UNK-d61f3ea6-2
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PET-UNK-af70882d-4
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MAT-POS-4223bc15-5
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MAT-POS-4223bc15-15
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MAT-POS-5cd9ea36-2
0.670
MAT-POS-5cd9ea36-17
0.670
MAT-POS-4223bc15-4
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BRU-THA-98e973b9-1
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PET-UNK-615ad708-5
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MAT-POS-5cd9ea36-16
0.667
PET-UNK-615ad708-2
0.667
MAT-POS-4223bc15-13
0.667
PET-UNK-ff046148-1
0.667
MAT-POS-5cd9ea36-24
0.663
EDJ-MED-76744c27-3
0.663
BEN-DND-32596b04-7
0.660
EDJ-MED-1981ceba-2
0.660
EDJ-MED-7f6e5b75-1
0.657
MAT-POS-5cd9ea36-20
0.657
MAT-POS-5cd9ea36-3
0.657
PET-UNK-af70882d-3
0.657
EDJ-MED-76744c27-5
0.657
BEN-DND-32596b04-1
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MAT-POS-4223bc15-14
0.654
MAT-POS-4223bc15-7
0.654
PET-UNK-af70882d-2
0.651
ANN-CHE-e1757302-3
0.648
MAT-POS-5cd9ea36-4
0.648
PET-UNK-d61f3ea6-1
0.648
MAT-POS-4223bc15-29
0.648
EDJ-MED-76744c27-6
0.645
PET-UNK-de87a406-1
0.645
EDJ-MED-1981ceba-1
0.645
EDJ-MED-1981ceba-3
0.645
MAT-POS-dc2604c4-4
0.645
MAT-POS-5cd9ea36-12
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EDJ-MED-76744c27-2
0.642
EDJ-MED-76744c27-7
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ANN-CHE-e1757302-4
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MAT-POS-5cd9ea36-18
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MAT-POS-4223bc15-9
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MAT-POS-5cd9ea36-19
0.642
MAT-POS-61f37a1a-2
0.642
RAL-THA-ee48ba5f-5
0.641
ALF-EVA-0e90125c-4
0.639
MAT-POS-5cd9ea36-9
0.639
MAT-POS-5cd9ea36-11
0.639
MAT-POS-dd1fff26-1
0.639
MAT-POS-dd1fff26-2
0.639
ANN-CHE-e1757302-1
0.639
ANN-CHE-e1757302-2
0.639
EDJ-MED-4fff0a85-2
0.639
BEN-DND-32596b04-5
0.639
MAT-POS-5cd9ea36-10
0.639
MAT-POS-bf364d7a-7
0.636
MAT-POS-bf364d7a-8
0.636
ALF-EVA-07677224-9
0.636
ALF-EVA-07677224-7
0.636
EDJ-MED-76744c27-4
0.636
EDJ-MED-1981ceba-4
0.636
PET-UNK-d61f3ea6-3
0.636
ALF-EVA-07677224-3
0.636
RAL-THA-ee48ba5f-4
0.635
MAT-POS-5cd9ea36-23
0.633
MAT-POS-e194df51-1
0.633
MAT-POS-e194df51-2
0.633
JOH-SUS-07b743f6-6
0.633
MAT-POS-bf364d7a-3
0.633
MAT-POS-bf364d7a-4
0.633
MAT-POS-bf364d7a-6
0.633
MAT-POS-5cd9ea36-1
0.633
PET-UNK-94036022-1
0.633
XIA-UNK-284f966f-1
0.633
PET-UNK-94036022-8
0.633
EDJ-MED-76744c27-1
0.633
ANN-CHE-e1757302-5
0.633
EDJ-MED-4fff0a85-4
0.633
BEN-DND-32596b04-3
0.633
MAT-POS-bf364d7a-5
0.633
PET-UNK-af70882d-1
0.633
MAT-POS-dc2604c4-1
0.633
EDJ-MED-e18764cb-3
0.631
BEN-DND-32596b04-4
0.631
MAT-POS-51135489-1
0.631
MAT-POS-af1eef35-2
0.631
BEN-DND-32596b04-2
0.630
ALF-EVA-07677224-2
0.630
BEN-DND-32596b04-8
0.630
EDJ-MED-1981ceba-5
0.630
ALP-POS-395d3f9b-1
0.627